Information card for entry 2228711

Structure parameters

• Chemical name: Bis(2,3,5,6-tetra-2-pyridylpyrazine- κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)nickel(II) dithiocyanate dihydrate
• Formula: C50 H36 N14 Ni O2 S2
• Calculated formula: C50 H36 N14 Ni O2 S2
• SMILES: C(#N)[S-].c12cccc[n]2[Ni]234([n]5c1c(c1ncccc1)nc(c5c1cccc[n]31)c1ncccc1)[n]1c(cccc1)c1[n]2c(c2[n]4cccc2)c(nc1c1ncccc1)c1ncccc1.O.C(#N)[S-].O
• Title of publication: Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)nickel(II) dithiocyanate dihydrate
• Authors of publication: De la Pinta, Noelia; Fidalgo, M. Luz; Ezpeleta, José M.; Cortés, Roberto; Madariaga, Gotzon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m129 - m130
• a: 17.9091 ± 0.0004 Å
• b: 13.6851 ± 0.0002 Å
• c: 19.465 ± 0.0004 Å
• α: 90°
• β: 106.161 ± 0.002°
• γ: 90°
• Cell volume: 4582.12 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes